5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol

C20H27NO4 — CID 163104528

IUPAC5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
SMILESC=C1CC23CC4C5C6(C)CC(O)CC57C(C2C(O)C1C(O)C37)N4C6O
InChIInChI=1S/C20H27NO4/c1-7-3-19-6-9-14-18(2)4-8(22)5-20(14)15(19)13(24)10(7)12(23)11(19)16(20)21(9)17(18)25/h8-17,22-25H,1,3-6H2,2H3
InChIKeyJCKZXMNGGNWPAP-UHFFFAOYSA-N
MW345.44 g/mol
LogP0.08
Rot. Bonds

About 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol

5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol (PubChem CID 163104528) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol.

Molecular Properties

Compound Name5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
PubChem CID163104528
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol
SMILESC=C1CC23CC4C5C6(C)CC(O)CC57C(C2C(O)C1C(O)C37)N4C6O
InChIInChI=1S/C20H27NO4/c1-7-3-19-6-9-14-18(2)4-8(22)5-20(14)15(19)13(24)10(7)12(23)11(19)16(20)21(9)17(18)25/h8-17,22-25H,1,3-6H2,2H3
InChIKeyJCKZXMNGGNWPAP-UHFFFAOYSA-N
XLogP0.08
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol?
The IUPAC name of 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol (CID 163104528) is 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol.
What is the SMILES notation for 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol?
The canonical SMILES for 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol is C=C1CC23CC4C5C6(C)CC(O)CC57C(C2C(O)C1C(O)C37)N4C6O.
What is the InChIKey of 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol?
The InChIKey is JCKZXMNGGNWPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-7-3-19-6-9-14-18(2)4-8(22)5-20(14)15(19)13(24)10(7)12(23)11(19)16(20)21(9)17(18)25/h8-17,22-25H,1,3-6H2,2H3.
What are the key properties of 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol?
5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol has a molecular weight of 345.44 g/mol, XLogP of 0.08, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,6,10,19-tetrol is sourced from PubChem (CID 163104528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).